Title: | 000081361 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/50036 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 5 Br 1 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.413043190 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2274 | 1.0713 | 0.1206 | 2.4746 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.4897 | -77.1156 | -84.1943 | 9.9029 | 0.2256 | 0.4889 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.413020202 | Eh |
Zero-point correction | 0.115569 | Eh |
Thermal correction to Energy | 0.127393 | Eh |
Thermal correction to Enthalpy | 0.128338 | Eh |
Thermal correction to Gibbs Free Energy | 0.074751 | Eh |
Sum of electronic and zero-point Energies | -621.297451 | Eh |
Sum of electronic and thermal Energies | -621.285627 | Eh |
Sum of electronic and thermal Enthalpies | -621.284683 | Eh |
Sum of electronic and thermal Free Energies | -621.338269 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7822 | -1.7169 | -0.0327 | 2.4748 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.1672 | -72.5227 | -84.2144 | -7.5520 | 0.2330 | -0.0689 |